MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01379251

Type: Tautomer
Formula: C₁₃H₁₀NO₃-

SMILES:

O=C(NCC(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H11NO3/c15-12(16)8-14-13(17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,14,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3771 kcal/mol

Physical Properties
Molecular Weight: 228.227 g/mol	logS: -3.66518	SlogP: 0.3195	Reactive groups: 0

Topological Properties
Globularity: 0.0127257	Sterimol/B1: 2.42581	Sterimol/B2: 2.69643	Sterimol/B3: 3.74563
Sterimol/B4: 4.46582	Sterimol/L: 15.3045

Surface and Volume Properties
Accessible surface: 436.177	Positive charged surface: 215.151	Negative charged surface: 210.794	Volume: 211.625
Hydrophobic surface: 299.581	Hydrophilic surface: 136.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01379250
ENAMINE-ZINC03335018